2,15,20,25-tetrakis(3,5-ditert-butylphenyl)-5,12,28,35,37,38,39,40-octazanonacyclo[24.10.1.13,14.116,19.121,24.04,13.06,11.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12,14,16(39),17,19,21,23,25,27,29,31,33,35-nonadecaene

C88H98N8 — CID 136679708

IUPAC2,15,20,25-tetrakis(3,5-ditert-butylphenyl)-5,12,28,35,37,38,39,40-octazanonacyclo[24.10.1.13,14.116,19.121,24.04,13.06,11.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12,14,16(39),17,19,21,23,25,27,29,31,33,35-nonadecaene
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4[nH]c(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5nc(c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccc2[nH]6)-c2nc6ccccc6nc2-5)c2nc5ccccc5nc42)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C88H98N8/c1-81(2,3)53-37-49(38-54(45-53)82(4,5)6)69-65-33-35-67(89-65)70(50-39-55(83(7,8)9)46-56(40-50)84(10,11)12)73-77-79(93-63-31-27-25-29-61(63)91-77)75(95-73)72(52-43-59(87(19,20)21)48-60(44-52)88(22,23)24)76-80-78(92-62-30-26-28-32-64(62)94-80)74(96-76)71(68-36-34-66(69)90-68)51-41-57(85(13,14)15)47-58(42-51)86(16,17)18/h25-48,89,96H,1-24H3/b69-65-,69-66-,70-67-,71-68-,73-70-,74-71-,75-72-,76-72-
InChIKeyUBLDLCPAICRCTR-DPAAPLIZSA-N
MW1267.81 g/mol
LogP23.91
Rot. Bonds4

About 2,15,20,25-tetrakis(3,5-ditert-butylphenyl)-5,12,28,35,37,38,39,40-octazanonacyclo[24.10.1.13,14.116,19.121,24.04,13.06,11.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12,14,16(39),17,19,21,23,25,27,29,31,33,35-nonadecaene

2,15,20,25-tetrakis(3,5-ditert-butylphenyl)-5,12,28,35,37,38,39,40-octazanonacyclo[24.10.1.13,14.116,19.121,24.04,13.06,11.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12,14,16(39),17,19,21,23,25,27,29,31,33,35-nonadecaene (PubChem CID 136679708) has the molecular formula C88H98N8 and a molecular weight of 1267.81 g/mol. Its IUPAC name is 2,15,20,25-tetrakis(3,5-ditert-butylphenyl)-5,12,28,35,37,38,39,40-octazanonacyclo[24.10.1.13,14.116,19.121,24.04,13.06,11.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12,14,16(39),17,19,21,23,25,27,29,31,33,35-nonadecaene.

Molecular Properties

Compound Name2,15,20,25-tetrakis(3,5-ditert-butylphenyl)-5,12,28,35,37,38,39,40-octazanonacyclo[24.10.1.13,14.116,19.121,24.04,13.06,11.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12,14,16(39),17,19,21,23,25,27,29,31,33,35-nonadecaene
PubChem CID136679708
Molecular FormulaC88H98N8
Molecular Weight1267.81 g/mol
Exact Mass1266.79
IUPAC Name2,15,20,25-tetrakis(3,5-ditert-butylphenyl)-5,12,28,35,37,38,39,40-octazanonacyclo[24.10.1.13,14.116,19.121,24.04,13.06,11.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12,14,16(39),17,19,21,23,25,27,29,31,33,35-nonadecaene
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4[nH]c(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5nc(c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccc2[nH]6)-c2nc6ccccc6nc2-5)c2nc5ccccc5nc42)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C88H98N8/c1-81(2,3)53-37-49(38-54(45-53)82(4,5)6)69-65-33-35-67(89-65)70(50-39-55(83(7,8)9)46-56(40-50)84(10,11)12)73-77-79(93-63-31-27-25-29-61(63)91-77)75(95-73)72(52-43-59(87(19,20)21)48-60(44-52)88(22,23)24)76-80-78(92-62-30-26-28-32-64(62)94-80)74(96-76)71(68-36-34-66(69)90-68)51-41-57(85(13,14)15)47-58(42-51)86(16,17)18/h25-48,89,96H,1-24H3/b69-65-,69-66-,70-67-,71-68-,73-70-,74-71-,75-72-,76-72-
InChIKeyUBLDLCPAICRCTR-DPAAPLIZSA-N
XLogP23.91
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001267.81
LogP ≤ 523.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,15,20,25-tetrakis(3,5-ditert-butylphenyl)-5,12,28,35,37,38,39,40-octazanonacyclo[24.10.1.13,14.116,19.121,24.04,13.06,11.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12,14,16(39),17,19,21,23,25,27,29,31,33,35-nonadecaene with MolForge

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Related Compounds

10,15,20,25,35,40,45,50-octakis(3,5-ditert-butylphenyl)-3,7,28,32,51,52,53,54,55,56,57,58-dodecazatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(50),2,4,6,8,10,12,14(58),15,17,19,21(56),22,24,26,28,30,32,34,36(54),37,39,41,43,45,47,49(52)-heptacosaene
CID 101423709
2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),22,24,27-pentadecaen-23-amine
CID 136774144
9-chloro-2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11(31),12,14,16,18(29),19,21,23,25,27-pentadecaene
CID 135620622
5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,3-diamine
CID 135451953
2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),27-tridecaene
CID 135415715
5,15-bis[10,20-bis(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
CID 101057335
CID 102263484
CID 102263484
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-21,23-dihydroporphyrin
CID 56652465
22,25-dibromo-2,7,12,17-tetrakis(4-tert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene
CID 136869880
10,15,20,25,35,40,50-heptakis(3,5-ditert-butylphenyl)-45-(4-iodophenyl)-3,7,28,32,51,52,53,54,55,57-decaza-56,58-diazanidatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(51),2,4,6(29),7,9(55),10,12,14,16(57),17,19,21,23,25,27,30,32,34,36,38,40,42,44(53),45,47,49-heptacosaene;nickel(2+)
CID 22835031
5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
CID 135501292

Frequently Asked Questions

What is the IUPAC name of 2,15,20,25-tetrakis(3,5-ditert-butylphenyl)-5,12,28,35,37,38,39,40-octazanonacyclo[24.10.1.13,14.116,19.121,24.04,13.06,11.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12,14,16(39),17,19,21,23,25,27,29,31,33,35-nonadecaene?
The IUPAC name of 2,15,20,25-tetrakis(3,5-ditert-butylphenyl)-5,12,28,35,37,38,39,40-octazanonacyclo[24.10.1.13,14.116,19.121,24.04,13.06,11.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12,14,16(39),17,19,21,23,25,27,29,31,33,35-nonadecaene (CID 136679708) is 2,15,20,25-tetrakis(3,5-ditert-butylphenyl)-5,12,28,35,37,38,39,40-octazanonacyclo[24.10.1.13,14.116,19.121,24.04,13.06,11.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12,14,16(39),17,19,21,23,25,27,29,31,33,35-nonadecaene.
What is the SMILES notation for 2,15,20,25-tetrakis(3,5-ditert-butylphenyl)-5,12,28,35,37,38,39,40-octazanonacyclo[24.10.1.13,14.116,19.121,24.04,13.06,11.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12,14,16(39),17,19,21,23,25,27,29,31,33,35-nonadecaene?
The canonical SMILES for 2,15,20,25-tetrakis(3,5-ditert-butylphenyl)-5,12,28,35,37,38,39,40-octazanonacyclo[24.10.1.13,14.116,19.121,24.04,13.06,11.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12,14,16(39),17,19,21,23,25,27,29,31,33,35-nonadecaene is CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4[nH]c(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5nc(c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccc2[nH]6)-c2nc6ccccc6nc2-5)c2nc5ccccc5nc42)C=C3)cc(C(C)(C)C)c1.
What is the InChIKey of 2,15,20,25-tetrakis(3,5-ditert-butylphenyl)-5,12,28,35,37,38,39,40-octazanonacyclo[24.10.1.13,14.116,19.121,24.04,13.06,11.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12,14,16(39),17,19,21,23,25,27,29,31,33,35-nonadecaene?
The InChIKey is UBLDLCPAICRCTR-DPAAPLIZSA-N. The full InChI is InChI=1S/C88H98N8/c1-81(2,3)53-37-49(38-54(45-53)82(4,5)6)69-65-33-35-67(89-65)70(50-39-55(83(7,8)9)46-56(40-50)84(10,11)12)73-77-79(93-63-31-27-25-29-61(63)91-77)75(95-73)72(52-43-59(87(19,20)21)48-60(44-52)88(22,23)24)76-80-78(92-62-30-26-28-32-64(62)94-80)74(96-76)71(68-36-34-66(69)90-68)51-41-57(85(13,14)15)47-58(42-51)86(16,17)18/h25-48,89,96H,1-24H3/b69-65-,69-66-,70-67-,71-68-,73-70-,74-71-,75-72-,76-72-.
What are the key properties of 2,15,20,25-tetrakis(3,5-ditert-butylphenyl)-5,12,28,35,37,38,39,40-octazanonacyclo[24.10.1.13,14.116,19.121,24.04,13.06,11.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12,14,16(39),17,19,21,23,25,27,29,31,33,35-nonadecaene?
2,15,20,25-tetrakis(3,5-ditert-butylphenyl)-5,12,28,35,37,38,39,40-octazanonacyclo[24.10.1.13,14.116,19.121,24.04,13.06,11.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12,14,16(39),17,19,21,23,25,27,29,31,33,35-nonadecaene has a molecular weight of 1267.81 g/mol, XLogP of 23.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,15,20,25-tetrakis(3,5-ditert-butylphenyl)-5,12,28,35,37,38,39,40-octazanonacyclo[24.10.1.13,14.116,19.121,24.04,13.06,11.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12,14,16(39),17,19,21,23,25,27,29,31,33,35-nonadecaene is sourced from PubChem (CID 136679708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).